(3aS,9bR)-2-benzyl-8-fluoro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole

C18H18FNO — CID 100984538

IUPAC(3aS,9bR)-2-benzyl-8-fluoro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole
SMILESFc1ccc2c(c1)[C@@H]1CN(Cc3ccccc3)C[C@H]1CO2
InChIInChI=1S/C18H18FNO/c19-15-6-7-18-16(8-15)17-11-20(10-14(17)12-21-18)9-13-4-2-1-3-5-13/h1-8,14,17H,9-12H2/t14-,17+/m0/s1
InChIKeyGSWFHQKRRUUVKI-WMLDXEAASA-N
MW283.35 g/mol
LogP3.43
Rot. Bonds2

About (3aS,9bR)-2-benzyl-8-fluoro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole

(3aS,9bR)-2-benzyl-8-fluoro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole (PubChem CID 100984538) has the molecular formula C18H18FNO and a molecular weight of 283.35 g/mol. Its IUPAC name is (3aS,9bR)-2-benzyl-8-fluoro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,9bR)-2-benzyl-8-fluoro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole
PubChem CID100984538
Molecular FormulaC18H18FNO
Molecular Weight283.35 g/mol
Exact Mass283.14
IUPAC Name(3aS,9bR)-2-benzyl-8-fluoro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole
SMILESFc1ccc2c(c1)[C@@H]1CN(Cc3ccccc3)C[C@H]1CO2
InChIInChI=1S/C18H18FNO/c19-15-6-7-18-16(8-15)17-11-20(10-14(17)12-21-18)9-13-4-2-1-3-5-13/h1-8,14,17H,9-12H2/t14-,17+/m0/s1
InChIKeyGSWFHQKRRUUVKI-WMLDXEAASA-N
XLogP3.43
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,9bR)-2-benzyl-8-fluoro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole with MolForge

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Related Compounds

(3aR,9bR)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole
CID 15391229
(3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carboxamide
CID 70077885
(3aS,10bR)-2-benzyl-8-fluoro-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole
CID 67167210
(3aR,9bR)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-9-ol
CID 15391231
5-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131658032
(4aS,9bS)-2-benzyl-8-fluoro-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
CID 90669760
2-(1,4-benzodioxin-6-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride
CID 22622640
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(4R)-1-benzyl-4-(3,5-difluorophenyl)pyrrolidin-3-amine
CID 146550494
(3aS,6aR)-5-[(1-benzylindol-6-yl)methyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 163312613
1-benzylazepane-3,4,5,6-tetrol
CID 18417354

Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-2-benzyl-8-fluoro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole?
The IUPAC name of (3aS,9bR)-2-benzyl-8-fluoro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole (CID 100984538) is (3aS,9bR)-2-benzyl-8-fluoro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole.
What is the SMILES notation for (3aS,9bR)-2-benzyl-8-fluoro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole?
The canonical SMILES for (3aS,9bR)-2-benzyl-8-fluoro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole is Fc1ccc2c(c1)[C@@H]1CN(Cc3ccccc3)C[C@H]1CO2.
What is the InChIKey of (3aS,9bR)-2-benzyl-8-fluoro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole?
The InChIKey is GSWFHQKRRUUVKI-WMLDXEAASA-N. The full InChI is InChI=1S/C18H18FNO/c19-15-6-7-18-16(8-15)17-11-20(10-14(17)12-21-18)9-13-4-2-1-3-5-13/h1-8,14,17H,9-12H2/t14-,17+/m0/s1.
What are the key properties of (3aS,9bR)-2-benzyl-8-fluoro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole?
(3aS,9bR)-2-benzyl-8-fluoro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole has a molecular weight of 283.35 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-2-benzyl-8-fluoro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole is sourced from PubChem (CID 100984538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).